[4-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]triazol-1-yl]methyl-trimethylsilane

C20H30F3N3O2SSi — CID 158031724

IUPAC[4-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]triazol-1-yl]methyl-trimethylsilane
SMILESCC(C)(C)[S@](=O)C[C@@H](c1ccc(OCC(F)(F)F)cc1)c1cn(C[Si](C)(C)C)nn1
InChIInChI=1S/C20H30F3N3O2SSi/c1-19(2,3)29(27)12-17(18-11-26(25-24-18)14-30(4,5)6)15-7-9-16(10-8-15)28-13-20(21,22)23/h7-11,17H,12-14H2,1-6H3/t17-,29+/m0/s1
InChIKeyFHGJTAOTJOZJRD-SFNQZPIRSA-N
MW461.63 g/mol
LogP4.78
Rot. Bonds8

About [4-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]triazol-1-yl]methyl-trimethylsilane

[4-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]triazol-1-yl]methyl-trimethylsilane (PubChem CID 158031724) has the molecular formula C20H30F3N3O2SSi and a molecular weight of 461.63 g/mol. Its IUPAC name is [4-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]triazol-1-yl]methyl-trimethylsilane.

Molecular Properties

Compound Name[4-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]triazol-1-yl]methyl-trimethylsilane
PubChem CID158031724
Molecular FormulaC20H30F3N3O2SSi
Molecular Weight461.63 g/mol
Exact Mass461.18
IUPAC Name[4-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]triazol-1-yl]methyl-trimethylsilane
SMILESCC(C)(C)[S@](=O)C[C@@H](c1ccc(OCC(F)(F)F)cc1)c1cn(C[Si](C)(C)C)nn1
InChIInChI=1S/C20H30F3N3O2SSi/c1-19(2,3)29(27)12-17(18-11-26(25-24-18)14-30(4,5)6)15-7-9-16(10-8-15)28-13-20(21,22)23/h7-11,17H,12-14H2,1-6H3/t17-,29+/m0/s1
InChIKeyFHGJTAOTJOZJRD-SFNQZPIRSA-N
XLogP4.78
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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(1R,2S,3R,4R)-3-[[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98473539
4-methyl-5-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,3-thiazol-2-amine
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Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]triazol-1-yl]methyl-trimethylsilane?
The IUPAC name of [4-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]triazol-1-yl]methyl-trimethylsilane (CID 158031724) is [4-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]triazol-1-yl]methyl-trimethylsilane.
What is the SMILES notation for [4-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]triazol-1-yl]methyl-trimethylsilane?
The canonical SMILES for [4-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]triazol-1-yl]methyl-trimethylsilane is CC(C)(C)[S@](=O)C[C@@H](c1ccc(OCC(F)(F)F)cc1)c1cn(C[Si](C)(C)C)nn1.
What is the InChIKey of [4-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]triazol-1-yl]methyl-trimethylsilane?
The InChIKey is FHGJTAOTJOZJRD-SFNQZPIRSA-N. The full InChI is InChI=1S/C20H30F3N3O2SSi/c1-19(2,3)29(27)12-17(18-11-26(25-24-18)14-30(4,5)6)15-7-9-16(10-8-15)28-13-20(21,22)23/h7-11,17H,12-14H2,1-6H3/t17-,29+/m0/s1.
What are the key properties of [4-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]triazol-1-yl]methyl-trimethylsilane?
[4-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]triazol-1-yl]methyl-trimethylsilane has a molecular weight of 461.63 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]triazol-1-yl]methyl-trimethylsilane is sourced from PubChem (CID 158031724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).